element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 18:10:06 -4501.282878 34.8430 BFGS: 1 18:10:07 -4546.308416 34.6751 BFGS: 2 18:10:07 -4570.372860 34.5587 BFGS: 3 18:10:07 -4586.038822 34.4630 BFGS: 4 18:10:07 -4597.258880 34.3784 BFGS: 5 18:10:07 -4605.761549 34.3005 BFGS: 6 18:10:07 -4612.443799 34.2271 BFGS: 7 18:10:07 -4617.824574 34.1571 BFGS: 8 18:10:07 -4622.239659 34.0895 BFGS: 9 18:10:07 -4625.909234 34.0239 BFGS: 10 18:10:07 -4628.992020 33.9598 BFGS: 11 18:10:07 -4631.603206 33.8970 BFGS: 12 18:10:08 -4633.828600 33.8352 BFGS: 13 18:10:08 -4635.742670 33.7742 BFGS: 14 18:10:08 -4637.397883 33.7140 BFGS: 15 18:10:08 -4638.846050 33.6545 BFGS: 16 18:10:08 -4640.129886 33.5954 BFGS: 17 18:10:08 -4641.291911 33.5367 BFGS: 18 18:10:08 -4642.364259 33.4783 BFGS: 19 18:10:08 -4643.384134 33.4202 BFGS: 20 18:10:08 -4644.382139 33.3623 BFGS: 21 18:10:08 -4645.381520 33.3044 BFGS: 22 18:10:09 -4646.395718 33.2466 BFGS: 23 18:10:09 -4647.421589 33.1889 BFGS: 24 18:10:09 -4648.450103 33.1313 BFGS: 25 18:10:09 -4649.466384 33.0738 BFGS: 26 18:10:09 -4650.452414 33.0165 BFGS: 27 18:10:09 -4651.391222 32.9594 BFGS: 28 18:10:09 -4652.266791 32.9026 BFGS: 29 18:10:09 -4653.060310 32.8460 BFGS: 30 18:10:09 -4653.755944 32.7898 BFGS: 31 18:10:09 -4654.345459 32.7339 BFGS: 32 18:10:10 -4654.822347 32.6785 BFGS: 33 18:10:10 -4655.187632 32.6234 BFGS: 34 18:10:10 -4655.442608 32.5686 BFGS: 35 18:10:10 -4655.592541 32.5141 BFGS: 36 18:10:10 -4655.642128 32.4601 BFGS: 37 18:10:10 -4655.599145 32.4063 BFGS: 38 18:10:10 -4655.469480 32.3529 BFGS: 39 18:10:10 -4655.259533 32.2997 BFGS: 40 18:10:10 -4654.974038 32.2469 BFGS: 41 18:10:10 -4654.622746 32.1942 BFGS: 42 18:10:11 -4654.205613 32.1419 BFGS: 43 18:10:11 -4653.729150 32.0898 BFGS: 44 18:10:11 -4653.199875 32.0379 BFGS: 45 18:10:11 -4652.620525 31.9862 BFGS: 46 18:10:11 -4651.993834 31.9347 BFGS: 47 18:10:11 -4651.323256 31.8835 BFGS: 48 18:10:11 -4650.612606 31.8324 BFGS: 49 18:10:11 -4649.865511 31.7815 BFGS: 50 18:10:11 -4649.083703 31.7307 BFGS: 51 18:10:11 -4648.268355 31.6801 BFGS: 52 18:10:12 -4647.422280 31.6297 BFGS: 53 18:10:12 -4646.546822 31.5795 BFGS: 54 18:10:12 -4645.644983 31.5295 BFGS: 55 18:10:12 -4644.718648 31.4795 BFGS: 56 18:10:12 -4643.766682 31.4298 BFGS: 57 18:10:12 -4642.794181 31.3802 BFGS: 58 18:10:12 -4641.800191 31.3307 BFGS: 59 18:10:12 -4640.786546 31.2813 BFGS: 60 18:10:12 -4639.753699 31.2321 BFGS: 61 18:10:12 -4638.705669 31.1831 BFGS: 62 18:10:13 -4637.637921 31.1341 BFGS: 63 18:10:13 -4636.556327 31.0853 BFGS: 64 18:10:13 -4635.459334 31.0366 BFGS: 65 18:10:13 -4634.349497 30.9880 BFGS: 66 18:10:13 -4633.224939 30.9396 BFGS: 67 18:10:13 -4632.088715 30.8913 BFGS: 68 18:10:13 -4630.939992 30.8431 BFGS: 69 18:10:13 -4629.781401 30.7950 BFGS: 70 18:10:13 -4628.610662 30.7470 BFGS: 71 18:10:13 -4627.431083 30.6991 BFGS: 72 18:10:13 -4626.241246 30.6513 BFGS: 73 18:10:14 -4625.042338 30.6037 BFGS: 74 18:10:14 -4623.836107 30.5562 BFGS: 75 18:10:14 -4622.620165 30.5087 BFGS: 76 18:10:14 -4621.399063 30.4613 BFGS: 77 18:10:14 -4620.169337 30.4141 BFGS: 78 18:10:14 -4618.931803 30.3669 BFGS: 79 18:10:14 -4617.688294 30.3199 BFGS: 80 18:10:14 -4616.437440 30.2730 BFGS: 81 18:10:14 -4615.180921 30.2262 BFGS: 82 18:10:14 -4613.919634 30.1794 BFGS: 83 18:10:15 -4612.652170 30.1328 BFGS: 84 18:10:15 -4611.380539 30.0863 BFGS: 85 18:10:15 -4610.103402 30.0399 BFGS: 86 18:10:15 -4608.822283 29.9935 BFGS: 87 18:10:15 -4607.535417 29.9473 BFGS: 88 18:10:15 -4606.245769 29.9012 BFGS: 89 18:10:15 -4604.951932 29.8551 BFGS: 90 18:10:15 -4603.653362 29.8092 BFGS: 91 18:10:15 -4602.352805 29.7633 BFGS: 92 18:10:15 -4601.048126 29.7175 BFGS: 93 18:10:16 -4599.739737 29.6718 BFGS: 94 18:10:16 -4598.428388 29.6262 BFGS: 95 18:10:16 -4597.114928 29.5807 BFGS: 96 18:10:16 -4595.798693 29.5353 BFGS: 97 18:10:16 -4594.478728 29.4900 BFGS: 98 18:10:16 -4593.158643 29.4448 BFGS: 99 18:10:16 -4591.833862 29.3996 BFGS: 100 18:10:16 -4590.507948 29.3546 BFGS: 101 18:10:16 -4589.180337 29.3096 BFGS: 102 18:10:16 -4587.849609 29.2647 BFGS: 103 18:10:17 -4586.517872 29.2199 BFGS: 104 18:10:17 -4585.184641 29.1752 BFGS: 105 18:10:17 -4583.848882 29.1306 BFGS: 106 18:10:17 -4582.511524 29.0861 BFGS: 107 18:10:17 -4581.174375 29.0416 BFGS: 108 18:10:17 -4579.833005 28.9972 BFGS: 109 18:10:17 -4578.492830 28.9529 BFGS: 110 18:10:17 -4577.150400 28.9087 BFGS: 111 18:10:17 -4575.806692 28.8646 BFGS: 112 18:10:17 -4574.463098 28.8206 BFGS: 113 18:10:18 -4573.116775 28.7766 BFGS: 114 18:10:18 -4571.769806 28.7328 BFGS: 115 18:10:18 -4570.423242 28.6890 BFGS: 116 18:10:18 -4569.074362 28.6453 BFGS: 117 18:10:18 -4567.725259 28.6016 BFGS: 118 18:10:18 -4566.376426 28.5581 BFGS: 119 18:10:18 -4565.025017 28.5146 BFGS: 120 18:10:18 -4563.674442 28.4712 BFGS: 121 18:10:18 -4562.322573 28.4279 BFGS: 122 18:10:18 -4560.970039 28.3847 BFGS: 123 18:10:18 -4559.618103 28.3415 BFGS: 124 18:10:19 -4558.264658 28.2985 BFGS: 125 18:10:19 -4556.910878 28.2555 BFGS: 126 18:10:19 -4555.557234 28.2126 BFGS: 127 18:10:19 -4554.202867 28.1698 BFGS: 128 18:10:19 -4552.848402 28.1270 BFGS: 129 18:10:19 -4551.493766 28.0843 BFGS: 130 18:10:19 -4550.139005 28.0417 BFGS: 131 18:10:19 -4548.783624 27.9992 BFGS: 132 18:10:19 -4547.428690 27.9568 BFGS: 133 18:10:19 -4546.072294 27.9144 BFGS: 134 18:10:20 -4544.717371 27.8721 BFGS: 135 18:10:20 -4543.361263 27.8299 BFGS: 136 18:10:20 -4542.005450 27.7878 BFGS: 137 18:10:20 -4540.650100 27.7457 BFGS: 138 18:10:20 -4539.293901 27.7037 BFGS: 139 18:10:20 -4537.938708 27.6618 BFGS: 140 18:10:20 -4536.582411 27.6200 BFGS: 141 18:10:20 -4535.227125 27.5783 BFGS: 142 18:10:20 -4533.871545 27.5366 BFGS: 143 18:10:20 -4532.515328 27.4950 BFGS: 144 18:10:21 -4531.159995 27.4534 BFGS: 145 18:10:21 -4529.806867 27.4119 BFGS: 146 18:10:21 -4528.450802 27.3705 BFGS: 147 18:10:21 -4527.097491 27.3291 BFGS: 148 18:10:21 -4525.742393 27.2879 BFGS: 149 18:10:21 -4524.387463 27.2468 BFGS: 150 18:10:21 -4523.033802 27.2057 BFGS: 151 18:10:21 -4521.678317 27.1647 BFGS: 152 18:10:21 -4520.325405 27.1237 BFGS: 153 18:10:21 -4518.971259 27.0829 BFGS: 154 18:10:22 -4517.617308 27.0421 BFGS: 155 18:10:22 -4516.264247 27.0014 BFGS: 156 18:10:22 -4514.911319 26.9607 BFGS: 157 18:10:22 -4513.557561 26.9201 BFGS: 158 18:10:22 -4512.206649 26.8796 BFGS: 159 18:10:22 -4510.853412 26.8392 BFGS: 160 18:10:22 -4509.501736 26.7989 BFGS: 161 18:10:22 -4508.151347 26.7586 BFGS: 162 18:10:22 -4506.798717 26.7184 BFGS: 163 18:10:22 -4505.448339 26.6782 BFGS: 164 18:10:23 -4504.097727 26.6381 BFGS: 165 18:10:23 -4502.747128 26.5981 BFGS: 166 18:10:23 -4501.398050 26.5582 BFGS: 167 18:10:23 -4500.048475 26.5184 BFGS: 168 18:10:23 -4498.698607 26.4786 BFGS: 169 18:10:23 -4497.351338 26.4388 BFGS: 170 18:10:23 -4496.001810 26.3992 BFGS: 171 18:10:23 -4494.654477 26.3596 BFGS: 172 18:10:23 -4493.307113 26.3201 BFGS: 173 18:10:23 -4491.960081 26.2807 BFGS: 174 18:10:24 -4490.613398 26.2413 BFGS: 175 18:10:24 -4489.267036 26.2020 BFGS: 176 18:10:24 -4487.921207 26.1628 BFGS: 177 18:10:24 -4486.576186 26.1236 BFGS: 178 18:10:24 -4485.231118 26.0845 BFGS: 179 18:10:24 -4483.886458 26.0455 BFGS: 180 18:10:24 -4482.544824 26.0065 BFGS: 181 18:10:24 -4481.200425 25.9676 BFGS: 182 18:10:24 -4479.857770 25.9288 BFGS: 183 18:10:24 -4478.514509 25.8900 BFGS: 184 18:10:25 -4477.172310 25.8513 BFGS: 185 18:10:25 -4475.831374 25.8127 BFGS: 186 18:10:25 -4474.489017 25.7742 BFGS: 187 18:10:25 -4473.149588 25.7356 BFGS: 188 18:10:25 -4471.809046 25.6972 BFGS: 189 18:10:25 -4470.469206 25.6589 BFGS: 190 18:10:25 -4469.130057 25.6206 BFGS: 191 18:10:25 -4467.791544 25.5824 BFGS: 192 18:10:25 -4466.452279 25.5443 BFGS: 193 18:10:25 -4465.115762 25.5062 BFGS: 194 18:10:26 -4463.776770 25.4682 BFGS: 195 18:10:26 -4462.440423 25.4303 BFGS: 196 18:10:26 -4461.104394 25.3924 BFGS: 197 18:10:26 -4459.767320 25.3546 BFGS: 198 18:10:26 -4458.432614 25.3168 BFGS: 199 18:10:26 -4457.097972 25.2792 BFGS: 200 18:10:26 -4455.762959 25.2415 BFGS: 201 18:10:26 -4454.429438 25.2040 BFGS: 202 18:10:26 -4453.096164 25.1665 BFGS: 203 18:10:26 -4451.762540 25.1291 BFGS: 204 18:10:27 -4450.430958 25.0918 BFGS: 205 18:10:27 -4449.098572 25.0545 BFGS: 206 18:10:27 -4447.770718 25.0171 BFGS: 207 18:10:27 -4446.438357 24.9800 BFGS: 208 18:10:27 -4445.108620 24.9429 BFGS: 209 18:10:27 -4443.778734 24.9059 BFGS: 210 18:10:27 -4442.449556 24.8689 BFGS: 211 18:10:27 -4441.120929 24.8320 BFGS: 212 18:10:27 -4439.793033 24.7952 BFGS: 213 18:10:27 -4438.465496 24.7584 BFGS: 214 18:10:28 -4437.138626 24.7217 BFGS: 215 18:10:28 -4435.813406 24.6850 BFGS: 216 18:10:28 -4434.487844 24.6484 BFGS: 217 18:10:28 -4433.163074 24.6119 BFGS: 218 18:10:28 -4431.837027 24.5754 BFGS: 219 18:10:28 -4430.513508 24.5390 BFGS: 220 18:10:28 -4429.190114 24.5027 BFGS: 221 18:10:28 -4427.866138 24.4664 BFGS: 222 18:10:28 -4426.543842 24.4302 BFGS: 223 18:10:28 -4425.222253 24.3941 BFGS: 224 18:10:29 -4423.899688 24.3580 BFGS: 225 18:10:29 -4422.579450 24.3220 BFGS: 226 18:10:29 -4421.259212 24.2860 BFGS: 227 18:10:29 -4419.940316 24.2501 BFGS: 228 18:10:29 -4418.620121 24.2143 BFGS: 229 18:10:29 -4417.301737 24.1785 BFGS: 230 18:10:29 -4415.984490 24.1428 BFGS: 231 18:10:29 -4414.665623 24.1072 BFGS: 232 18:10:29 -4413.348861 24.0716 BFGS: 233 18:10:29 -4412.032876 24.0361 BFGS: 234 18:10:30 -4410.715901 24.0006 BFGS: 235 18:10:30 -4409.401640 23.9652 BFGS: 236 18:10:30 -4408.087867 23.9298 BFGS: 237 18:10:30 -4406.774052 23.8945 BFGS: 238 18:10:30 -4405.460716 23.8593 BFGS: 239 18:10:30 -4404.146842 23.8241 BFGS: 240 18:10:30 -4402.835044 23.7890 BFGS: 241 18:10:30 -4401.523042 23.7540 BFGS: 242 18:10:30 -4400.211033 23.7190 BFGS: 243 18:10:30 -4398.900983 23.6841 BFGS: 244 18:10:31 -4397.591717 23.6492 BFGS: 245 18:10:31 -4396.281781 23.6144 BFGS: 246 18:10:31 -4394.972534 23.5797 BFGS: 247 18:10:31 -4393.664166 23.5450 BFGS: 248 18:10:31 -4392.356671 23.5104 BFGS: 249 18:10:31 -4391.048304 23.4759 BFGS: 250 18:10:31 -4389.742396 23.4414 BFGS: 251 18:10:31 -4388.436279 23.4069 BFGS: 252 18:10:31 -4387.129990 23.3726 BFGS: 253 18:10:31 -4385.825238 23.3382 BFGS: 254 18:10:32 -4384.521054 23.3040 BFGS: 255 18:10:32 -4383.220747 23.2695 BFGS: 256 18:10:32 -4381.918048 23.2354 BFGS: 257 18:10:32 -4380.615055 23.2013 BFGS: 258 18:10:32 -4379.313481 23.1673 BFGS: 259 18:10:32 -4378.011785 23.1333 BFGS: 260 18:10:32 -4376.710911 23.0994 BFGS: 261 18:10:32 -4375.410931 23.0656 BFGS: 262 18:10:32 -4374.110841 23.0318 BFGS: 263 18:10:32 -4372.811425 22.9980 BFGS: 264 18:10:33 -4371.512982 22.9644 BFGS: 265 18:10:33 -4370.214630 22.9307 BFGS: 266 18:10:33 -4368.918101 22.8972 BFGS: 267 18:10:33 -4367.620477 22.8637 BFGS: 268 18:10:33 -4366.324622 22.8302 BFGS: 269 18:10:33 -4365.029408 22.7968 BFGS: 270 18:10:33 -4363.733640 22.7635 BFGS: 271 18:10:33 -4362.439874 22.7302 BFGS: 272 18:10:33 -4361.145761 22.6970 BFGS: 273 18:10:33 -4359.853101 22.6638 BFGS: 274 18:10:34 -4358.560003 22.6307 BFGS: 275 18:10:34 -4357.269528 22.5976 BFGS: 276 18:10:34 -4355.976638 22.5646 BFGS: 277 18:10:34 -4354.687055 22.5317 BFGS: 278 18:10:34 -4353.395845 22.4988 BFGS: 279 18:10:34 -4352.107444 22.4660 BFGS: 280 18:10:34 -4350.817565 22.4332 BFGS: 281 18:10:34 -4349.529718 22.4005 BFGS: 282 18:10:34 -4348.242188 22.3678 BFGS: 283 18:10:34 -4346.954415 22.3352 BFGS: 284 18:10:35 -4345.668618 22.3027 BFGS: 285 18:10:35 -4344.386784 22.2699 BFGS: 286 18:10:35 -4343.101178 22.2375 BFGS: 287 18:10:35 -4341.817038 22.2051 BFGS: 288 18:10:35 -4340.533045 22.1727 BFGS: 289 18:10:35 -4339.251664 22.1403 BFGS: 290 18:10:35 -4337.968503 22.1081 BFGS: 291 18:10:35 -4336.687068 22.0759 BFGS: 292 18:10:35 -4335.405282 22.0438 BFGS: 293 18:10:35 -4334.124746 22.0118 BFGS: 294 18:10:36 -4332.843744 21.9798 BFGS: 295 18:10:36 -4331.564810 21.9478 BFGS: 296 18:10:36 -4330.284493 21.9159 BFGS: 297 18:10:36 -4329.007073 21.8841 BFGS: 298 18:10:36 -4327.728737 21.8523 BFGS: 299 18:10:36 -4326.451266 21.8205 BFGS: 300 18:10:36 -4325.175113 21.7888 BFGS: 301 18:10:36 -4323.898629 21.7572 BFGS: 302 18:10:36 -4322.624294 21.7256 BFGS: 303 18:10:36 -4321.348429 21.6941 BFGS: 304 18:10:37 -4320.074763 21.6626 BFGS: 305 18:10:37 -4318.801086 21.6312 BFGS: 306 18:10:37 -4317.528225 21.5998 BFGS: 307 18:10:37 -4316.256280 21.5685 BFGS: 308 18:10:37 -4314.983708 21.5373 BFGS: 309 18:10:37 -4313.713530 21.5060 BFGS: 310 18:10:37 -4312.442372 21.4749 BFGS: 311 18:10:37 -4311.173096 21.4438 BFGS: 312 18:10:37 -4309.903736 21.4127 BFGS: 313 18:10:37 -4308.636068 21.3817 BFGS: 314 18:10:38 -4307.366854 21.3508 BFGS: 315 18:10:38 -4306.100606 21.3199 BFGS: 316 18:10:38 -4304.833313 21.2890 BFGS: 317 18:10:38 -4303.569966 21.2581 BFGS: 318 18:10:38 -4302.304146 21.2274 BFGS: 319 18:10:38 -4301.039412 21.1967 BFGS: 320 18:10:38 -4299.776077 21.1660 BFGS: 321 18:10:38 -4298.511485 21.1354 BFGS: 322 18:10:38 -4297.249406 21.1049 BFGS: 323 18:10:38 -4295.987278 21.0744 BFGS: 324 18:10:39 -4294.725324 21.0440 BFGS: 325 18:10:39 -4293.464237 21.0136 BFGS: 326 18:10:39 -4292.204310 20.9832 BFGS: 327 18:10:39 -4290.944509 20.9530 BFGS: 328 18:10:39 -4289.685079 20.9227 BFGS: 329 18:10:39 -4288.426796 20.8925 BFGS: 330 18:10:39 -4287.169498 20.8624 BFGS: 331 18:10:39 -4285.911926 20.8323 BFGS: 332 18:10:39 -4284.655267 20.8023 BFGS: 333 18:10:39 -4283.400427 20.7723 BFGS: 334 18:10:40 -4282.144186 20.7424 BFGS: 335 18:10:40 -4280.890278 20.7125 BFGS: 336 18:10:40 -4279.635662 20.6826 BFGS: 337 18:10:40 -4278.383121 20.6528 BFGS: 338 18:10:40 -4277.129853 20.6231 BFGS: 339 18:10:40 -4275.877518 20.5934 BFGS: 340 18:10:40 -4274.627142 20.5638 BFGS: 341 18:10:40 -4273.375328 20.5342 BFGS: 342 18:10:40 -4272.125691 20.5046 BFGS: 343 18:10:40 -4270.876509 20.4752 BFGS: 344 18:10:41 -4269.627749 20.4457 BFGS: 345 18:10:41 -4268.379560 20.4163 BFGS: 346 18:10:41 -4267.132367 20.3870 BFGS: 347 18:10:41 -4265.885059 20.3577 BFGS: 348 18:10:41 -4264.641820 20.3283 BFGS: 349 18:10:41 -4263.397558 20.2990 BFGS: 350 18:10:41 -4262.153688 20.2698 BFGS: 351 18:10:41 -4260.908960 20.2407 BFGS: 352 18:10:41 -4259.665068 20.2117 BFGS: 353 18:10:41 -4258.422800 20.1826 BFGS: 354 18:10:42 -4257.179929 20.1537 BFGS: 355 18:10:42 -4255.938769 20.1248 BFGS: 356 18:10:42 -4254.697243 20.0959 BFGS: 357 18:10:42 -4253.457815 20.0671 BFGS: 358 18:10:42 -4252.218935 20.2561 BFGS: 359 18:10:42 -4251.021161 20.2262 BFGS: 360 18:10:42 -4249.820290 20.1965 BFGS: 361 18:10:42 -4248.619994 20.1668 BFGS: 362 18:10:42 -4247.416302 20.1371 BFGS: 363 18:10:42 -4246.213476 20.1075 BFGS: 364 18:10:43 -4245.007940 20.0780 BFGS: 365 18:10:43 -4243.803920 20.0485 BFGS: 366 18:10:43 -4242.596530 20.0190 BFGS: 367 18:10:43 -4241.391080 19.9896 BFGS: 368 18:10:43 -4240.182873 19.9603 BFGS: 369 18:10:43 -4238.975779 19.9310 BFGS: 370 18:10:43 -4237.767374 19.9018 BFGS: 371 18:10:43 -4236.559052 19.8726 BFGS: 372 18:10:43 -4235.349947 19.8435 BFGS: 373 18:10:43 -4234.141264 19.8144 BFGS: 374 18:10:44 -4232.931770 19.7854 BFGS: 375 18:10:44 -4231.722964 19.7564 BFGS: 376 18:10:44 -4230.513061 19.7275 BFGS: 377 18:10:44 -4229.303940 19.6986 BFGS: 378 18:10:44 -4228.094258 19.6698 BFGS: 379 18:10:44 -4226.885453 19.6410 BFGS: 380 18:10:44 -4225.675739 19.6123 BFGS: 381 18:10:44 -4224.466891 19.5836 BFGS: 382 18:10:44 -4223.257978 19.5550 BFGS: 383 18:10:44 -4222.048531 19.5264 BFGS: 384 18:10:45 -4220.840579 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BFGS: 1340 18:12:21 -3391.218852 4.3022 BFGS: 1341 18:12:21 -3390.388718 4.7279 BFGS: 1342 18:12:21 -3389.547037 4.2901 BFGS: 1343 18:12:21 -3388.712011 4.2840 BFGS: 1344 18:12:21 -3387.883397 4.7085 BFGS: 1345 18:12:21 -3387.043305 4.2720 BFGS: 1346 18:12:22 -3386.209355 4.2660 BFGS: 1347 18:12:22 -3385.376337 4.2600 BFGS: 1348 18:12:22 -3384.543167 4.2540 BFGS: 1349 18:12:22 -3383.716319 4.6765 BFGS: 1350 18:12:22 -3382.878762 4.2420 BFGS: 1351 18:12:22 -3382.046836 4.2360 BFGS: 1352 18:12:22 -3381.215870 4.2301 BFGS: 1353 18:12:22 -3380.385081 4.2241 BFGS: 1354 18:12:22 -3379.554524 4.2181 BFGS: 1355 18:12:22 -3378.724828 4.2122 BFGS: 1356 18:12:23 -3377.895012 4.2063 BFGS: 1357 18:12:23 -3377.066042 4.2003 BFGS: 1358 18:12:23 -3376.242523 4.6193 BFGS: 1359 18:12:23 -3375.408833 4.1885 BFGS: 1360 18:12:23 -3374.586410 4.6067 BFGS: 1361 18:12:23 -3373.759005 4.6005 BFGS: 1362 18:12:23 -3372.926858 4.1708 BFGS: 1363 18:12:23 -3372.100291 4.1650 BFGS: 1364 18:12:23 -3371.274260 4.1591 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BFGS: 1390 18:12:26 -3349.942075 4.0092 BFGS: 1391 18:12:26 -3349.127480 4.0035 BFGS: 1392 18:12:26 -3348.312804 3.9978 BFGS: 1393 18:12:26 -3347.499037 3.9922 BFGS: 1394 18:12:26 -3346.685469 3.9866 BFGS: 1395 18:12:27 -3345.872065 3.9809 BFGS: 1396 18:12:27 -3345.063742 4.3857 BFGS: 1397 18:12:27 -3344.247005 3.9697 BFGS: 1398 18:12:27 -3343.435058 3.9641 BFGS: 1399 18:12:27 -3342.633297 4.3676 BFGS: 1400 18:12:27 -3341.816192 3.9527 BFGS: 1401 18:12:27 -3341.005280 3.9471 BFGS: 1402 18:12:27 -3340.194935 3.9416 BFGS: 1403 18:12:27 -3339.385389 3.9360 BFGS: 1404 18:12:27 -3338.575862 3.9304 BFGS: 1405 18:12:28 -3337.766649 3.9249 BFGS: 1406 18:12:28 -3336.958071 3.9193 BFGS: 1407 18:12:28 -3336.156478 4.3201 BFGS: 1408 18:12:28 -3335.341875 3.9082 BFGS: 1409 18:12:28 -3334.534585 3.9027 BFGS: 1410 18:12:28 -3333.727838 3.8972 BFGS: 1411 18:12:28 -3332.920999 3.8917 BFGS: 1412 18:12:28 -3332.114804 3.8862 BFGS: 1413 18:12:28 -3331.309088 3.8807 BFGS: 1414 18:12:28 -3330.503605 3.8752 BFGS: 1415 18:12:29 -3329.698442 3.8697 BFGS: 1416 18:12:29 -3328.893995 3.8642 BFGS: 1417 18:12:29 -3328.089404 3.8587 BFGS: 1418 18:12:29 -3327.285585 3.8533 BFGS: 1419 18:12:29 -3326.482134 3.8478 BFGS: 1420 18:12:29 -3325.678749 3.8424 BFGS: 1421 18:12:29 -3324.876100 3.8369 BFGS: 1422 18:12:29 -3324.073804 3.8315 BFGS: 1423 18:12:29 -3323.271789 3.8261 BFGS: 1424 18:12:29 -3322.469912 3.8207 BFGS: 1425 18:12:30 -3321.668841 3.8152 BFGS: 1426 18:12:30 -3320.868102 3.8098 BFGS: 1427 18:12:30 -3320.067317 3.8044 BFGS: 1428 18:12:30 -3319.267341 3.7990 BFGS: 1429 18:12:30 -3318.467871 3.7937 BFGS: 1430 18:12:30 -3317.668231 3.7883 BFGS: 1431 18:12:30 -3316.869133 3.7829 BFGS: 1432 18:12:30 -3316.070954 3.7776 BFGS: 1433 18:12:30 -3315.272588 3.7722 BFGS: 1434 18:12:30 -3314.474520 3.7669 BFGS: 1435 18:12:31 -3313.677332 3.7615 BFGS: 1436 18:12:31 -3312.880217 3.7562 BFGS: 1437 18:12:31 -3312.083520 3.7509 BFGS: 1438 18:12:31 -3311.287126 3.7455 BFGS: 1439 18:12:31 -3310.491353 3.7402 BFGS: 1440 18:12:31 -3309.695794 3.7349 BFGS: 1441 18:12:31 -3308.900540 3.7296 BFGS: 1442 18:12:31 -3308.105819 3.7243 BFGS: 1443 18:12:31 -3307.311396 3.7190 BFGS: 1444 18:12:31 -3306.517386 3.7138 BFGS: 1445 18:12:32 -3305.723631 3.7085 BFGS: 1446 18:12:32 -3304.930513 3.7032 BFGS: 1447 18:12:32 -3304.137408 3.6980 BFGS: 1448 18:12:32 -3303.345023 3.6927 BFGS: 1449 18:12:32 -3302.552950 3.6875 BFGS: 1450 18:12:32 -3301.760951 3.6822 BFGS: 1451 18:12:32 -3300.969794 3.6770 BFGS: 1452 18:12:32 -3300.178667 3.6718 BFGS: 1453 18:12:32 -3299.387991 3.6666 BFGS: 1454 18:12:33 -3298.597686 3.6614 BFGS: 1455 18:12:33 -3297.807975 3.6562 BFGS: 1456 18:12:33 -3297.018308 3.6510 BFGS: 1457 18:12:33 -3296.229183 3.6458 BFGS: 1458 18:12:33 -3295.440559 3.6406 BFGS: 1459 18:12:33 -3294.652028 3.6354 BFGS: 1460 18:12:33 -3293.864107 3.6303 BFGS: 1461 18:12:33 -3293.076306 3.6251 BFGS: 1462 18:12:33 -3292.289225 3.6199 BFGS: 1463 18:12:33 -3291.502139 3.6148 BFGS: 1464 18:12:34 -3290.715666 3.6097 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BFGS: 1490 18:12:36 -3270.396482 3.4784 BFGS: 1491 18:12:36 -3269.619720 3.4734 BFGS: 1492 18:12:36 -3268.843789 3.4684 BFGS: 1493 18:12:37 -3268.067807 3.4635 BFGS: 1494 18:12:37 -3267.292309 3.4586 BFGS: 1495 18:12:37 -3266.517456 3.4536 BFGS: 1496 18:12:37 -3265.742738 3.4487 BFGS: 1497 18:12:37 -3264.968234 3.4438 BFGS: 1498 18:12:37 -3264.194360 3.4389 BFGS: 1499 18:12:37 -3263.420925 3.4340 BFGS: 1500 18:12:37 -3262.647317 3.4291 BFGS: 1501 18:12:37 -3261.878504 3.4240 BFGS: 1502 18:12:37 -3261.105922 3.4191 BFGS: 1503 18:12:38 -3260.333647 3.4142 BFGS: 1504 18:12:38 -3259.561943 3.4094 BFGS: 1505 18:12:38 -3258.790491 3.4045 BFGS: 1506 18:12:38 -3258.019440 3.3996 BFGS: 1507 18:12:38 -3257.248694 3.3948 BFGS: 1508 18:12:38 -3256.478508 3.3899 BFGS: 1509 18:12:38 -3255.708296 3.3851 BFGS: 1510 18:12:38 -3254.938850 3.3802 BFGS: 1511 18:12:38 -3254.169560 3.3754 BFGS: 1512 18:12:38 -3253.400588 3.3706 BFGS: 1513 18:12:39 -3252.632090 3.3658 BFGS: 1514 18:12:39 -3251.864021 3.3609 BFGS: 1515 18:12:39 -3251.096200 3.3561 BFGS: 1516 18:12:39 -3250.328521 3.3513 BFGS: 1517 18:12:39 -3249.561852 3.3465 BFGS: 1518 18:12:39 -3248.794943 3.3418 BFGS: 1519 18:12:39 -3248.028425 3.3370 BFGS: 1520 18:12:39 -3247.262627 3.3322 BFGS: 1521 18:12:39 -3246.497047 3.3274 BFGS: 1522 18:12:39 -3245.731537 3.3227 BFGS: 1523 18:12:40 -3244.966722 3.3179 BFGS: 1524 18:12:40 -3244.202306 3.3132 BFGS: 1525 18:12:40 -3243.437833 3.3084 BFGS: 1526 18:12:40 -3242.674191 3.3037 BFGS: 1527 18:12:40 -3241.910585 3.2989 BFGS: 1528 18:12:40 -3241.147529 3.2942 BFGS: 1529 18:12:40 -3240.384779 3.2895 BFGS: 1530 18:12:40 -3239.622235 3.2848 BFGS: 1531 18:12:40 -3238.860215 3.2801 BFGS: 1532 18:12:40 -3238.098615 3.2754 BFGS: 1533 18:12:41 -3237.337226 3.2707 BFGS: 1534 18:12:41 -3236.576142 3.2660 BFGS: 1535 18:12:41 -3235.815889 3.2613 BFGS: 1536 18:12:41 -3235.055301 3.2566 BFGS: 1537 18:12:41 -3234.295361 3.2520 BFGS: 1538 18:12:41 -3233.535935 3.2473 BFGS: 1539 18:12:41 -3232.777660 3.2426 BFGS: 1540 18:12:41 -3232.018810 3.2380 BFGS: 1541 18:12:41 -3231.260248 3.2333 BFGS: 1542 18:12:42 -3230.502295 3.2287 BFGS: 1543 18:12:42 -3229.744733 3.2240 BFGS: 1544 18:12:42 -3228.987276 3.2194 BFGS: 1545 18:12:42 -3228.230277 3.2148 BFGS: 1546 18:12:42 -3227.473599 3.2102 BFGS: 1547 18:12:42 -3226.717025 3.2055 BFGS: 1548 18:12:42 -3225.961151 3.2009 BFGS: 1549 18:12:42 -3225.207518 3.1963 BFGS: 1550 18:12:42 -3224.452037 3.1917 BFGS: 1551 18:12:42 -3223.697281 3.1871 BFGS: 1552 18:12:43 -3222.942475 3.1825 BFGS: 1553 18:12:43 -3222.188295 3.1779 BFGS: 1554 18:12:43 -3221.434463 3.1734 BFGS: 1555 18:12:43 -3220.680851 3.1688 BFGS: 1556 18:12:43 -3219.927570 3.1642 BFGS: 1557 18:12:43 -3219.174930 3.1597 BFGS: 1558 18:12:43 -3218.422351 3.1552 BFGS: 1559 18:12:43 -3217.670072 3.1506 BFGS: 1560 18:12:43 -3216.918535 3.1461 BFGS: 1561 18:12:43 -3216.166891 3.1416 BFGS: 1562 18:12:44 -3215.415848 3.1370 BFGS: 1563 18:12:44 -3214.665076 3.1325 BFGS: 1564 18:12:44 -3213.914729 3.1280 BFGS: 1565 18:12:44 -3213.164635 3.1235 BFGS: 1566 18:12:44 -3212.414875 3.1190 BFGS: 1567 18:12:44 -3211.665645 3.1145 BFGS: 1568 18:12:44 -3210.916604 3.1100 BFGS: 1569 18:12:44 -3210.168044 3.1055 BFGS: 1570 18:12:44 -3209.419673 3.1011 BFGS: 1571 18:12:44 -3208.671760 3.0966 BFGS: 1572 18:12:45 -3207.924155 3.0921 BFGS: 1573 18:12:45 -3207.176910 3.0877 BFGS: 1574 18:12:45 -3206.429891 3.0832 BFGS: 1575 18:12:45 -3205.683506 3.0788 BFGS: 1576 18:12:45 -3204.937351 3.0743 BFGS: 1577 18:12:45 -3204.191173 3.0699 BFGS: 1578 18:12:45 -3203.445960 3.0655 BFGS: 1579 18:12:45 -3202.700802 3.0611 BFGS: 1580 18:12:45 -3201.955702 3.0566 BFGS: 1581 18:12:45 -3201.211304 3.0522 BFGS: 1582 18:12:46 -3200.467398 3.0478 BFGS: 1583 18:12:46 -3199.725358 3.0434 BFGS: 1584 18:12:46 -3198.981989 3.0390 BFGS: 1585 18:12:46 -3198.239037 3.0346 BFGS: 1586 18:12:46 -3197.496009 3.0302 BFGS: 1587 18:12:46 -3196.753800 3.0258 BFGS: 1588 18:12:46 -3196.011640 3.0214 BFGS: 1589 18:12:46 -3195.269963 3.0171 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BFGS: 1815 18:13:09 -3036.033856 2.1868 BFGS: 1816 18:13:09 -3035.364291 2.1834 BFGS: 1817 18:13:09 -3034.695240 2.1800 BFGS: 1818 18:13:10 -3034.026942 2.1766 BFGS: 1819 18:13:10 -3033.360946 2.1731 BFGS: 1820 18:13:10 -3032.692478 2.1698 BFGS: 1821 18:13:10 -3032.024749 2.1664 BFGS: 1822 18:13:10 -3031.357181 2.1631 BFGS: 1823 18:13:10 -3030.689872 2.1597 BFGS: 1824 18:13:10 -3030.022799 2.1563 BFGS: 1825 18:13:10 -3029.355928 2.1530 BFGS: 1826 18:13:10 -3028.689719 2.1497 BFGS: 1827 18:13:10 -3028.023854 2.1463 BFGS: 1828 18:13:11 -3027.357532 2.1430 BFGS: 1829 18:13:11 -3026.692038 2.1396 BFGS: 1830 18:13:11 -3026.026855 2.1363 BFGS: 1831 18:13:11 -3025.361994 2.1330 BFGS: 1832 18:13:11 -3024.697294 2.1297 BFGS: 1833 18:13:11 -3024.032600 2.1264 BFGS: 1834 18:13:11 -3023.368504 2.1231 BFGS: 1835 18:13:11 -3022.705155 2.1198 BFGS: 1836 18:13:11 -3022.041352 2.1165 BFGS: 1837 18:13:11 -3021.383554 2.1130 BFGS: 1838 18:13:12 -3020.720723 2.1097 BFGS: 1839 18:13:12 -3020.058171 2.1064 BFGS: 1840 18:13:12 -3019.395886 2.1031 BFGS: 1841 18:13:12 -3018.733592 2.0998 BFGS: 1842 18:13:12 -3018.071754 2.0966 BFGS: 1843 18:13:12 -3017.410516 2.0933 BFGS: 1844 18:13:12 -3016.749382 2.0900 BFGS: 1845 18:13:12 -3016.088196 2.0868 BFGS: 1846 18:13:12 -3015.427563 2.0835 BFGS: 1847 18:13:12 -3014.767264 2.0803 BFGS: 1848 18:13:13 -3014.107462 2.0770 BFGS: 1849 18:13:13 -3013.447558 2.0738 BFGS: 1850 18:13:13 -3012.787850 2.0705 BFGS: 1851 18:13:13 -3012.128730 2.0673 BFGS: 1852 18:13:13 -3011.470162 2.0640 BFGS: 1853 18:13:13 -3010.811309 2.0608 BFGS: 1854 18:13:13 -3010.155699 2.0575 BFGS: 1855 18:13:13 -3009.497801 2.0543 BFGS: 1856 18:13:13 -3008.840152 2.0511 BFGS: 1857 18:13:13 -3008.182669 2.0479 BFGS: 1858 18:13:14 -3007.525407 2.0446 BFGS: 1859 18:13:14 -3006.868405 2.0414 BFGS: 1860 18:13:14 -3006.212000 2.0382 BFGS: 1861 18:13:14 -3005.555823 2.0351 BFGS: 1862 18:13:14 -3004.899427 2.0319 BFGS: 1863 18:13:14 -3004.243770 2.0287 BFGS: 1864 18:13:14 -3003.588376 2.0255 BFGS: 1865 18:13:14 -3002.933385 2.0223 BFGS: 1866 18:13:14 -3002.278342 2.0191 BFGS: 1867 18:13:14 -3001.623541 2.0160 BFGS: 1868 18:13:15 -3000.969374 2.0128 BFGS: 1869 18:13:15 -3000.315605 2.0096 BFGS: 1870 18:13:15 -2999.661552 2.0065 BFGS: 1871 18:13:15 -2999.008024 2.0033 BFGS: 1872 18:13:15 -2998.354982 2.0002 BFGS: 1873 18:13:15 -2997.702243 1.9970 BFGS: 1874 18:13:15 -2997.049640 1.9939 BFGS: 1875 18:13:15 -2996.397103 1.9908 BFGS: 1876 18:13:15 -2995.745102 1.9876 BFGS: 1877 18:13:15 -2995.093528 1.9845 BFGS: 1878 18:13:16 -2994.441972 1.9814 BFGS: 1879 18:13:16 -2993.790669 1.9783 BFGS: 1880 18:13:16 -2993.139818 1.9751 BFGS: 1881 18:13:16 -2992.489231 1.9720 BFGS: 1882 18:13:16 -2991.839094 1.9689 BFGS: 1883 18:13:16 -2991.191767 1.9657 BFGS: 1884 18:13:16 -2990.541874 1.9626 BFGS: 1885 18:13:16 -2989.892484 1.9595 BFGS: 1886 18:13:16 -2989.243570 1.9564 BFGS: 1887 18:13:16 -2988.594326 1.9533 BFGS: 1888 18:13:17 -2987.945548 1.9503 BFGS: 1889 18:13:17 -2987.297272 1.9472 BFGS: 1890 18:13:17 -2986.649399 1.9441 BFGS: 1891 18:13:17 -2986.001362 1.9410 BFGS: 1892 18:13:17 -2985.353759 1.9380 BFGS: 1893 18:13:17 -2984.706607 1.9349 BFGS: 1894 18:13:17 -2984.059808 1.9318 BFGS: 1895 18:13:17 -2983.413057 1.9288 BFGS: 1896 18:13:17 -2982.766504 1.9257 BFGS: 1897 18:13:17 -2982.120433 1.9227 BFGS: 1898 18:13:18 -2981.474685 1.9196 BFGS: 1899 18:13:18 -2980.830302 1.7400 BFGS: 1900 18:13:18 -2980.184973 1.7371 BFGS: 1901 18:13:18 -2979.539923 1.7343 BFGS: 1902 18:13:18 -2978.895322 1.7314 BFGS: 1903 18:13:18 -2978.251069 1.7286 BFGS: 1904 18:13:18 -2977.606627 1.7258 BFGS: 1905 18:13:18 -2976.962801 1.7229 BFGS: 1906 18:13:18 -2976.319321 1.7201 BFGS: 1907 18:13:19 -2975.676138 1.7173 BFGS: 1908 18:13:19 -2975.031509 1.8894 BFGS: 1909 18:13:19 -2974.390105 1.7116 BFGS: 1910 18:13:19 -2973.746266 1.8834 BFGS: 1911 18:13:19 -2973.105797 1.7060 BFGS: 1912 18:13:19 -2972.463652 1.7032 BFGS: 1913 18:13:19 -2971.820426 1.8744 BFGS: 1914 18:13:19 -2971.180673 1.6976 BFGS: 1915 18:13:19 -2970.539714 1.6948 BFGS: 1916 18:13:19 -2969.897130 1.8655 BFGS: 1917 18:13:20 -2969.256556 1.8625 BFGS: 1918 18:13:20 -2968.617933 1.6864 BFGS: 1919 18:13:20 -2967.978130 1.6836 BFGS: 1920 18:13:20 -2967.338452 1.6809 BFGS: 1921 18:13:20 -2966.698871 1.6781 BFGS: 1922 18:13:20 -2966.059682 1.6753 BFGS: 1923 18:13:20 -2965.421042 1.6725 BFGS: 1924 18:13:20 -2964.780575 1.8418 BFGS: 1925 18:13:20 -2964.143928 1.6670 BFGS: 1926 18:13:21 -2963.505905 1.6642 BFGS: 1927 18:13:21 -2962.868241 1.6615 BFGS: 1928 18:13:21 -2962.230832 1.6587 BFGS: 1929 18:13:21 -2961.591371 1.8272 BFGS: 1930 18:13:21 -2960.956420 1.6532 BFGS: 1931 18:13:21 -2960.319936 1.6505 BFGS: 1932 18:13:21 -2959.683595 1.6477 BFGS: 1933 18:13:21 -2959.047329 1.6450 BFGS: 1934 18:13:21 -2958.411433 1.6423 BFGS: 1935 18:13:21 -2957.775833 1.6396 BFGS: 1936 18:13:22 -2957.138676 1.8068 BFGS: 1937 18:13:22 -2956.503349 1.8039 BFGS: 1938 18:13:22 -2955.870704 1.6314 BFGS: 1939 18:13:22 -2955.236332 1.6287 BFGS: 1940 18:13:22 -2954.599991 1.7952 BFGS: 1941 18:13:22 -2953.968171 1.6232 BFGS: 1942 18:13:22 -2953.334458 1.6205 BFGS: 1943 18:13:22 -2952.698625 1.7866 BFGS: 1944 18:13:22 -2952.068093 1.6151 BFGS: 1945 18:13:22 -2951.435144 1.6124 BFGS: 1946 18:13:23 -2950.802421 1.6097 BFGS: 1947 18:13:23 -2950.170148 1.6071 BFGS: 1948 18:13:23 -2949.538246 1.6044 BFGS: 1949 18:13:23 -2948.906472 1.6017 BFGS: 1950 18:13:23 -2948.272364 1.7666 BFGS: 1951 18:13:23 -2947.643590 1.5963 BFGS: 1952 18:13:23 -2947.012778 1.5937 BFGS: 1953 18:13:23 -2946.382186 1.5910 BFGS: 1954 18:13:23 -2945.751573 1.5883 BFGS: 1955 18:13:24 -2945.121320 1.5857 BFGS: 1956 18:13:24 -2944.491596 1.5830 BFGS: 1957 18:13:24 -2943.862085 1.5804 BFGS: 1958 18:13:24 -2943.232575 1.5777 BFGS: 1959 18:13:24 -2942.603449 1.5751 BFGS: 1960 18:13:24 -2941.974724 1.5724 BFGS: 1961 18:13:24 -2941.346431 1.5698 BFGS: 1962 18:13:24 -2940.717890 1.5671 BFGS: 1963 18:13:24 -2940.089839 1.5645 BFGS: 1964 18:13:25 -2939.462323 1.5619 BFGS: 1965 18:13:25 -2938.834896 1.5592 BFGS: 1966 18:13:25 -2938.207523 1.5566 BFGS: 1967 18:13:25 -2937.580622 1.5540 BFGS: 1968 18:13:25 -2936.953915 1.5514 BFGS: 1969 18:13:25 -2936.324854 1.7131 BFGS: 1970 18:13:25 -2935.701499 1.5461 BFGS: 1971 18:13:25 -2935.075533 1.5435 BFGS: 1972 18:13:25 -2934.450045 1.5409 BFGS: 1973 18:13:25 -2933.824854 1.5383 BFGS: 1974 18:13:26 -2933.199714 1.5357 BFGS: 1975 18:13:26 -2932.574832 1.5331 BFGS: 1976 18:13:26 -2931.950249 1.5305 BFGS: 1977 18:13:26 -2931.326291 1.5279 BFGS: 1978 18:13:26 -2930.699009 1.6883 BFGS: 1979 18:13:26 -2930.078305 1.5227 BFGS: 1980 18:13:26 -2929.454921 1.5202 BFGS: 1981 18:13:26 -2928.831851 1.5176 BFGS: 1982 18:13:26 -2928.208928 1.5150 BFGS: 1983 18:13:26 -2927.586172 1.5124 BFGS: 1984 18:13:27 -2926.963697 1.5099 BFGS: 1985 18:13:27 -2926.341710 1.5073 BFGS: 1986 18:13:27 -2925.719881 1.5047 BFGS: 1987 18:13:27 -2925.098121 1.5022 BFGS: 1988 18:13:27 -2924.476745 1.4996 BFGS: 1989 18:13:27 -2923.855828 1.4971 BFGS: 1990 18:13:27 -2923.235083 1.4945 BFGS: 1991 18:13:27 -2922.614367 1.4920 BFGS: 1992 18:13:27 -2921.994007 1.4894 BFGS: 1993 18:13:28 -2921.374097 1.4869 BFGS: 1994 18:13:28 -2920.754445 1.4844 BFGS: 1995 18:13:28 -2920.134781 1.4818 BFGS: 1996 18:13:28 -2919.515505 1.4793 BFGS: 1997 18:13:28 -2918.896704 1.4768 BFGS: 1998 18:13:28 -2918.278081 1.4742 BFGS: 1999 18:13:28 -2917.661795 1.4716 BFGS: 2000 18:13:28 -2917.043570 1.4691 BFGS: 2001 18:13:28 -2916.425649 1.4666 BFGS: 2002 18:13:28 -2915.805316 1.6232 BFGS: 2003 18:13:29 -2915.190564 1.4616 BFGS: 2004 18:13:29 -2914.573375 1.4591 BFGS: 2005 18:13:29 -2913.956565 1.4566 BFGS: 2006 18:13:29 -2913.340123 1.4541 BFGS: 2007 18:13:29 -2912.723653 1.4516 BFGS: 2008 18:13:29 -2912.107412 1.4491 BFGS: 2009 18:13:29 -2911.491617 1.4466 BFGS: 2010 18:13:29 -2910.876314 1.4441 BFGS: 2011 18:13:29 -2910.260740 1.4416 BFGS: 2012 18:13:30 -2909.645581 1.4392 BFGS: 2013 18:13:30 -2909.030867 1.4367 BFGS: 2014 18:13:30 -2908.416511 1.4342 BFGS: 2015 18:13:30 -2907.799017 1.5889 BFGS: 2016 18:13:30 -2907.187976 1.4293 BFGS: 2017 18:13:30 -2906.571083 1.5837 BFGS: 2018 18:13:30 -2905.960920 1.4243 BFGS: 2019 18:13:30 -2905.344411 1.5784 BFGS: 2020 18:13:30 -2904.734530 1.4194 BFGS: 2021 18:13:30 -2904.121735 1.4170 BFGS: 2022 18:13:31 -2903.509495 1.4145 BFGS: 2023 18:13:31 -2902.893978 1.5680 BFGS: 2024 18:13:31 -2902.285100 1.4096 BFGS: 2025 18:13:31 -2901.673492 1.4072 BFGS: 2026 18:13:31 -2901.062167 1.4047 BFGS: 2027 18:13:31 -2900.450983 1.4023 BFGS: 2028 18:13:31 -2899.839972 1.3999 BFGS: 2029 18:13:31 -2899.229257 1.3975 BFGS: 2030 18:13:31 -2898.619101 1.3950 BFGS: 2031 18:13:32 -2898.008909 1.3926 BFGS: 2032 18:13:32 -2897.398791 1.3902 BFGS: 2033 18:13:32 -2896.789257 1.3878 BFGS: 2034 18:13:32 -2896.179954 1.3853 BFGS: 2035 18:13:32 -2895.571570 1.4253 BFGS: 2036 18:13:32 -2894.962556 1.4228 BFGS: 2037 18:13:32 -2894.353862 1.4202 BFGS: 2038 18:13:32 -2893.745724 1.4177 BFGS: 2039 18:13:32 -2893.137624 1.4152 BFGS: 2040 18:13:32 -2892.529607 1.4126 BFGS: 2041 18:13:33 -2891.922013 1.4101 BFGS: 2042 18:13:33 -2891.314784 1.4076 BFGS: 2043 18:13:33 -2890.707841 1.4051 BFGS: 2044 18:13:33 -2890.100836 1.4026 BFGS: 2045 18:13:33 -2889.494166 1.4001 BFGS: 2046 18:13:33 -2888.888034 1.3976 BFGS: 2047 18:13:33 -2888.282120 1.3951 BFGS: 2048 18:13:33 -2887.676059 1.3926 BFGS: 2049 18:13:33 -2887.070528 1.3901 BFGS: 2050 18:13:34 -2886.465359 1.3876 BFGS: 2051 18:13:34 -2885.860354 1.3851 BFGS: 2052 18:13:34 -2885.255452 1.3826 BFGS: 2053 18:13:34 -2884.650833 1.3801 BFGS: 2054 18:13:34 -2884.046631 1.3776 BFGS: 2055 18:13:34 -2883.442842 1.3752 BFGS: 2056 18:13:34 -2882.838795 1.3727 BFGS: 2057 18:13:34 -2882.235264 1.3702 BFGS: 2058 18:13:34 -2881.632053 1.3678 BFGS: 2059 18:13:34 -2881.024521 1.4768 BFGS: 2060 18:13:35 -2880.426264 1.3628 BFGS: 2061 18:13:35 -2879.823595 1.3604 BFGS: 2062 18:13:35 -2879.216810 1.4694 BFGS: 2063 18:13:35 -2878.619755 1.3555 BFGS: 2064 18:13:35 -2878.017619 1.3530 BFGS: 2065 18:13:35 -2877.416195 1.3506 BFGS: 2066 18:13:35 -2876.814976 1.3481 BFGS: 2067 18:13:35 -2876.214132 1.3457 BFGS: 2068 18:13:35 -2875.613311 1.3433 BFGS: 2069 18:13:36 -2875.012612 1.3408 BFGS: 2070 18:13:36 -2874.412458 1.3384 BFGS: 2071 18:13:36 -2873.812719 1.3360 BFGS: 2072 18:13:36 -2873.207808 1.4448 BFGS: 2073 18:13:36 -2872.613201 1.3311 BFGS: 2074 18:13:36 -2872.013959 1.3287 BFGS: 2075 18:13:36 -2871.415170 1.3263 BFGS: 2076 18:13:36 -2870.816315 1.3239 BFGS: 2077 18:13:36 -2870.212718 1.4327 BFGS: 2078 18:13:36 -2869.619487 1.3191 BFGS: 2079 18:13:37 -2869.021772 1.3167 BFGS: 2080 18:13:37 -2868.423703 1.3143 BFGS: 2081 18:13:37 -2867.826181 1.3119 BFGS: 2082 18:13:37 -2867.228975 1.3095 BFGS: 2083 18:13:37 -2866.632173 1.3071 BFGS: 2084 18:13:37 -2866.035338 1.3047 BFGS: 2085 18:13:37 -2865.438674 1.3024 BFGS: 2086 18:13:37 -2864.842490 1.3000 BFGS: 2087 18:13:37 -2864.246725 1.2976 BFGS: 2088 18:13:37 -2863.650709 1.2952 BFGS: 2089 18:13:38 -2863.055184 1.2929 BFGS: 2090 18:13:38 -2862.459936 1.2905 BFGS: 2091 18:13:38 -2861.865061 1.2881 BFGS: 2092 18:13:38 -2861.270287 1.2858 BFGS: 2093 18:13:38 -2860.675543 1.2834 BFGS: 2094 18:13:38 -2860.081313 1.2810 BFGS: 2095 18:13:38 -2859.493132 1.2785 BFGS: 2096 18:13:38 -2858.899047 1.2762 BFGS: 2097 18:13:38 -2858.305486 1.2738 BFGS: 2098 18:13:39 -2857.712245 1.2715 BFGS: 2099 18:13:39 -2857.119275 1.2691 BFGS: 2100 18:13:39 -2856.526475 1.2668 BFGS: 2101 18:13:39 -2855.933691 1.2645 BFGS: 2102 18:13:39 -2855.341441 1.2621 BFGS: 2103 18:13:39 -2854.749574 1.2598 BFGS: 2104 18:13:39 -2854.157485 1.2575 BFGS: 2105 18:13:39 -2853.565983 1.2552 BFGS: 2106 18:13:39 -2852.970594 1.3635 BFGS: 2107 18:13:39 -2852.383607 1.2505 BFGS: 2108 18:13:40 -2851.792786 1.2482 BFGS: 2109 18:13:40 -2851.201940 1.2459 BFGS: 2110 18:13:40 -2850.611700 1.2436 BFGS: 2111 18:13:40 -2850.017745 1.3519 BFGS: 2112 18:13:40 -2849.431673 1.2390 BFGS: 2113 18:13:40 -2848.842072 1.2367 BFGS: 2114 18:13:40 -2848.252634 1.2344 BFGS: 2115 18:13:40 -2847.663663 1.2321 BFGS: 2116 18:13:40 -2847.074738 1.2298 BFGS: 2117 18:13:41 -2846.485875 1.2275 BFGS: 2118 18:13:41 -2845.897618 1.2252 BFGS: 2119 18:13:41 -2845.309583 1.2230 BFGS: 2120 18:13:41 -2844.721493 1.2207 BFGS: 2121 18:13:41 -2844.133849 1.2184 BFGS: 2122 18:13:41 -2843.542105 1.3265 BFGS: 2123 18:13:41 -2842.955044 1.3242 BFGS: 2124 18:13:41 -2842.372350 1.2116 BFGS: 2125 18:13:41 -2841.781139 1.3197 BFGS: 2126 18:13:41 -2841.199053 1.2071 BFGS: 2127 18:13:42 -2840.612991 1.2048 BFGS: 2128 18:13:42 -2840.026870 1.2026 BFGS: 2129 18:13:42 -2839.441107 1.2003 BFGS: 2130 18:13:42 -2838.851222 1.3083 BFGS: 2131 18:13:42 -2838.270547 1.1958 BFGS: 2132 18:13:42 -2837.684656 1.3037 BFGS: 2133 18:13:42 -2837.103349 1.1912 BFGS: 2134 18:13:42 -2836.518948 1.1890 BFGS: 2135 18:13:42 -2835.930989 1.2969 BFGS: 2136 18:13:43 -2835.346754 1.2947 BFGS: 2137 18:13:43 -2834.766727 1.1823 BFGS: 2138 18:13:43 -2834.179274 1.2902 BFGS: 2139 18:13:43 -2833.599909 1.1778 BFGS: 2140 18:13:43 -2833.016776 1.1756 BFGS: 2141 18:13:43 -2832.433712 1.1734 BFGS: 2142 18:13:43 -2831.847357 1.2812 BFGS: 2143 18:13:43 -2831.268950 1.1690 BFGS: 2144 18:13:43 -2830.686673 1.1668 BFGS: 2145 18:13:43 -2830.104824 1.1646 BFGS: 2146 18:13:44 -2829.523083 1.1624 BFGS: 2147 18:13:44 -2828.937927 1.2701 BFGS: 2148 18:13:44 -2828.360559 1.1580 BFGS: 2149 18:13:44 -2827.779469 1.1558 BFGS: 2150 18:13:44 -2827.198950 1.1536 BFGS: 2151 18:13:44 -2826.618554 1.1514 BFGS: 2152 18:13:44 -2826.038201 1.1492 BFGS: 2153 18:13:44 -2825.458233 1.1470 BFGS: 2154 18:13:44 -2824.878410 1.1448 BFGS: 2155 18:13:44 -2824.299150 1.1426 BFGS: 2156 18:13:45 -2823.719683 1.1405 BFGS: 2157 18:13:45 -2823.140591 1.1383 BFGS: 2158 18:13:45 -2822.561886 1.1361 BFGS: 2159 18:13:45 -2821.983411 1.1340 BFGS: 2160 18:13:45 -2821.405029 1.1318 BFGS: 2161 18:13:45 -2820.826870 1.1296 BFGS: 2162 18:13:45 -2820.249001 1.1275 BFGS: 2163 18:13:45 -2819.671635 1.1253 BFGS: 2164 18:13:45 -2819.094023 1.1232 BFGS: 2165 18:13:46 -2818.516857 1.1210 BFGS: 2166 18:13:46 -2817.940068 1.1189 BFGS: 2167 18:13:46 -2817.363500 1.1167 BFGS: 2168 18:13:46 -2816.786900 1.1146 BFGS: 2169 18:13:46 -2816.210721 1.1124 BFGS: 2170 18:13:46 -2815.634749 1.1103 BFGS: 2171 18:13:46 -2815.059196 1.1082 BFGS: 2172 18:13:46 -2814.483526 1.1060 BFGS: 2173 18:13:46 -2813.908227 1.1039 BFGS: 2174 18:13:46 -2813.333287 1.1018 BFGS: 2175 18:13:47 -2812.758602 1.0996 BFGS: 2176 18:13:47 -2812.183912 1.0975 BFGS: 2177 18:13:47 -2811.609585 1.0954 BFGS: 2178 18:13:47 -2811.035553 1.0933 BFGS: 2179 18:13:47 -2810.461919 1.0912 BFGS: 2180 18:13:47 -2809.888054 1.0891 BFGS: 2181 18:13:47 -2809.314633 1.0869 BFGS: 2182 18:13:47 -2808.741637 1.0848 BFGS: 2183 18:13:47 -2808.168734 1.0827 BFGS: 2184 18:13:48 -2807.595988 1.0806 BFGS: 2185 18:13:48 -2807.023496 1.0785 BFGS: 2186 18:13:48 -2806.451371 1.0764 BFGS: 2187 18:13:48 -2805.879593 1.0743 BFGS: 2188 18:13:48 -2805.307615 1.0723 BFGS: 2189 18:13:48 -2804.736116 1.0702 BFGS: 2190 18:13:48 -2804.164922 1.0681 BFGS: 2191 18:13:48 -2803.593927 1.0660 BFGS: 2192 18:13:48 -2803.023070 1.0639 BFGS: 2193 18:13:48 -2802.452385 1.0618 BFGS: 2194 18:13:49 -2801.882142 1.0598 BFGS: 2195 18:13:49 -2801.312119 1.0577 BFGS: 2196 18:13:49 -2800.742085 1.0556 BFGS: 2197 18:13:49 -2800.172439 1.0536 BFGS: 2198 18:13:49 -2799.603126 1.0515 BFGS: 2199 18:13:49 -2799.033996 1.0494 BFGS: 2200 18:13:49 -2798.464957 1.0474 BFGS: 2201 18:13:49 -2797.896195 1.0453 BFGS: 2202 18:13:49 -2797.327837 1.0433 BFGS: 2203 18:13:50 -2796.759598 1.0412 BFGS: 2204 18:13:50 -2796.191449 1.0392 BFGS: 2205 18:13:50 -2795.623617 1.0371 BFGS: 2206 18:13:50 -2795.056127 1.0351 BFGS: 2207 18:13:50 -2794.488806 1.0330 BFGS: 2208 18:13:50 -2793.921662 1.0310 BFGS: 2209 18:13:50 -2793.354779 1.0290 BFGS: 2210 18:13:50 -2792.788224 1.0269 BFGS: 2211 18:13:50 -2792.221830 1.0249 BFGS: 2212 18:13:50 -2791.655508 1.0229 BFGS: 2213 18:13:51 -2791.089593 1.0209 BFGS: 2214 18:13:51 -2790.524018 1.0188 BFGS: 2215 18:13:51 -2789.958402 1.0168 BFGS: 2216 18:13:51 -2789.393114 1.0148 BFGS: 2217 18:13:51 -2788.828049 1.0128 BFGS: 2218 18:13:51 -2788.263396 1.0108 BFGS: 2219 18:13:51 -2787.698765 1.0088 BFGS: 2220 18:13:51 -2787.134283 1.0067 BFGS: 2221 18:13:51 -2786.570253 1.0047 BFGS: 2222 18:13:52 -2786.006451 1.0027 BFGS: 2223 18:13:52 -2785.442696 1.0007 BFGS: 2224 18:13:52 -2784.879210 0.9987 BFGS: 2225 18:13:52 -2784.315969 0.9967 BFGS: 2226 18:13:52 -2783.753207 0.9948 BFGS: 2227 18:13:52 -2783.190296 0.9928 BFGS: 2228 18:13:52 -2782.627723 0.9908 BFGS: 2229 18:13:52 -2782.065533 0.9888 BFGS: 2230 18:13:52 -2781.503577 0.9868 BFGS: 2231 18:13:52 -2780.941619 0.9848 BFGS: 2232 18:13:53 -2780.379917 0.9829 BFGS: 2233 18:13:53 -2779.818594 0.9809 BFGS: 2234 18:13:53 -2779.257612 0.9789 BFGS: 2235 18:13:53 -2778.696448 0.9769 BFGS: 2236 18:13:53 -2778.135717 0.9750 BFGS: 2237 18:13:53 -2777.575317 0.9730 BFGS: 2238 18:13:53 -2777.015137 0.9710 BFGS: 2239 18:13:53 -2776.455002 0.9691 BFGS: 2240 18:13:53 -2775.895156 0.9671 BFGS: 2241 18:13:54 -2775.335633 0.9652 BFGS: 2242 18:13:54 -2774.776343 0.9632 BFGS: 2243 18:13:54 -2774.217010 0.9613 BFGS: 2244 18:13:54 -2773.658121 0.9593 BFGS: 2245 18:13:54 -2773.099639 0.9574 BFGS: 2246 18:13:54 -2772.541213 0.9554 BFGS: 2247 18:13:54 -2771.982818 0.9535 BFGS: 2248 18:13:54 -2771.424734 0.9516 BFGS: 2249 18:13:54 -2770.867147 0.9496 BFGS: 2250 18:13:54 -2770.309680 0.9477 BFGS: 2251 18:13:55 -2769.752172 0.9458 BFGS: 2252 18:13:55 -2769.195084 0.9438 BFGS: 2253 18:13:55 -2768.638238 0.9419 BFGS: 2254 18:13:55 -2768.081604 0.9400 BFGS: 2255 18:13:55 -2767.525215 0.9381 BFGS: 2256 18:13:55 -2766.968886 0.9361 BFGS: 2257 18:13:55 -2766.413026 0.9342 BFGS: 2258 18:13:55 -2765.857197 0.9323 BFGS: 2259 18:13:55 -2765.301601 0.9304 BFGS: 2260 18:13:56 -2764.746444 0.9285 BFGS: 2261 18:13:56 -2764.191359 0.9266 BFGS: 2262 18:13:56 -2763.636386 0.9247 BFGS: 2263 18:13:56 -2763.081697 0.9228 BFGS: 2264 18:13:56 -2762.527332 0.9209 BFGS: 2265 18:13:56 -2761.973401 0.9190 BFGS: 2266 18:13:56 -2761.419150 0.9171 BFGS: 2267 18:13:56 -2760.865294 0.9152 BFGS: 2268 18:13:56 -2760.311896 0.9133 BFGS: 2269 18:13:56 -2759.758750 0.9114 BFGS: 2270 18:13:57 -2759.205563 0.9095 BFGS: 2271 18:13:57 -2758.652549 0.9076 BFGS: 2272 18:13:57 -2758.099938 0.9058 BFGS: 2273 18:13:57 -2757.547717 0.9039 BFGS: 2274 18:13:57 -2756.995349 0.9020 BFGS: 2275 18:13:57 -2756.443344 0.9001 BFGS: 2276 18:13:57 -2755.891603 0.8983 BFGS: 2277 18:13:57 -2755.340125 0.8964 BFGS: 2278 18:13:57 -2754.788752 0.8945 BFGS: 2279 18:13:58 -2754.237619 0.8927 BFGS: 2280 18:13:58 -2753.686844 0.8908 BFGS: 2281 18:13:58 -2753.136190 0.8890 BFGS: 2282 18:13:58 -2752.585595 0.8871 BFGS: 2283 18:13:58 -2752.035464 0.8852 BFGS: 2284 18:13:58 -2751.485562 0.8834 BFGS: 2285 18:13:58 -2750.935716 0.8815 BFGS: 2286 18:13:58 -2750.386089 0.8797 BFGS: 2287 18:13:58 -2749.836755 0.8778 BFGS: 2288 18:13:58 -2749.287832 0.8760 BFGS: 2289 18:13:59 -2748.738893 0.8742 BFGS: 2290 18:13:59 -2748.190072 0.8723 BFGS: 2291 18:13:59 -2747.641671 0.8705 BFGS: 2292 18:13:59 -2747.093545 0.8687 BFGS: 2293 18:13:59 -2746.545473 0.8668 BFGS: 2294 18:13:59 -2745.997601 0.8650 BFGS: 2295 18:13:59 -2745.450009 0.8632 BFGS: 2296 18:13:59 -2744.902822 0.8613 BFGS: 2297 18:13:59 -2744.355488 0.8595 BFGS: 2298 18:14:00 -2743.808579 0.8577 BFGS: 2299 18:14:00 -2743.261923 0.8559 BFGS: 2300 18:14:00 -2742.715481 0.8541 BFGS: 2301 18:14:00 -2742.169079 0.8523 BFGS: 2302 18:14:00 -2741.622983 0.8504 BFGS: 2303 18:14:00 -2741.077293 0.8486 BFGS: 2304 18:14:00 -2740.531736 0.8468 BFGS: 2305 18:14:00 -2739.986128 0.8450 BFGS: 2306 18:14:00 -2739.440943 0.8432 BFGS: 2307 18:14:00 -2738.896098 0.8414 BFGS: 2308 18:14:01 -2738.351455 0.8396 BFGS: 2309 18:14:01 -2737.806767 0.8378 BFGS: 2310 18:14:01 -2737.262379 0.8360 BFGS: 2311 18:14:01 -2736.718389 0.8342 BFGS: 2312 18:14:01 -2736.174514 0.8325 BFGS: 2313 18:14:01 -2735.630796 0.8307 BFGS: 2314 18:14:01 -2735.087346 0.8289 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BFGS: 9965 18:28:03 -2482.094252 0.0000 BFGS: 9966 18:28:03 -2482.094249 0.0000 BFGS: 9967 18:28:03 -2482.094253 0.0000 BFGS: 9968 18:28:03 -2482.094252 0.0000 BFGS: 9969 18:28:03 -2482.094249 0.0000 BFGS: 9970 18:28:04 -2482.094253 0.0000 BFGS: 9971 18:28:04 -2482.094252 0.0000 BFGS: 9972 18:28:04 -2482.094252 0.0000 BFGS: 9973 18:28:04 -2482.094250 0.0000 BFGS: 9974 18:28:04 -2482.094252 0.0000 BFGS: 9975 18:28:04 -2482.094253 0.0000 BFGS: 9976 18:28:04 -2482.094249 0.0000 BFGS: 9977 18:28:04 -2482.094251 0.0000 BFGS: 9978 18:28:04 -2482.094253 0.0000 BFGS: 9979 18:28:05 -2482.094249 0.0000 BFGS: 9980 18:28:05 -2482.094253 0.0000 BFGS: 9981 18:28:05 -2482.094249 0.0000 BFGS: 9982 18:28:05 -2482.094251 0.0000 BFGS: 9983 18:28:05 -2482.094253 0.0000 BFGS: 9984 18:28:05 -2482.094252 0.0000 BFGS: 9985 18:28:05 -2482.094249 0.0000 BFGS: 9986 18:28:05 -2482.094253 0.0000 BFGS: 9987 18:28:05 -2482.094252 0.0000 BFGS: 9988 18:28:05 -2482.094254 0.0000 BFGS: 9989 18:28:06 -2482.094250 0.0000 BFGS: 9990 18:28:06 -2482.094252 0.0000 BFGS: 9991 18:28:06 -2482.094253 0.0000 BFGS: 9992 18:28:06 -2482.094249 0.0000 BFGS: 9993 18:28:06 -2482.094254 0.0000 BFGS: 9994 18:28:06 -2482.094249 0.0000 BFGS: 9995 18:28:06 -2482.094251 0.0000 BFGS: 9996 18:28:06 -2482.094253 0.0000 BFGS: 9997 18:28:06 -2482.094249 0.0000 BFGS: 9998 18:28:07 -2482.094253 0.0000 BFGS: 9999 18:28:07 -2482.094252 0.0000 BFGS: 10000 18:28:07 -2482.094252 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.047376277904044e-08 eV/Angstrom Maximum stress component: 7.325071983593208e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.94482122e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.16306289e-01 9.16306289e-01 9.16306289e-01] [8.36937105e-02 5.83693711e-01 4.16306289e-01] [5.83693711e-01 4.16306289e-01 8.36937105e-02] [4.16306289e-01 8.36937105e-02 5.83693711e-01] [6.66306289e-01 1.66306289e-01 8.33693711e-01] [3.33693711e-01 3.33693711e-01 3.33693711e-01] [1.66306289e-01 8.33693711e-01 6.66306289e-01] [8.33693711e-01 6.66306289e-01 1.66306289e-01] [1.66306289e-01 6.66306289e-01 8.33693711e-01] [6.66306289e-01 8.33693711e-01 1.66306289e-01] [8.33693711e-01 1.66306289e-01 6.66306289e-01] [5.83693711e-01 8.36937105e-02 4.16306289e-01] [8.36937105e-02 4.16306289e-01 5.83693711e-01] [4.16306289e-01 5.83693711e-01 8.36937105e-02] [9.16306289e-01 4.16306289e-01 4.16306289e-01] [8.36937105e-02 8.36937105e-02 9.16306289e-01] [5.83693711e-01 9.16306289e-01 5.83693711e-01] [6.66306289e-01 6.66306289e-01 3.33693711e-01] [3.33693711e-01 8.33693711e-01 8.33693711e-01] [1.66306289e-01 3.33693711e-01 1.66306289e-01] [1.66306289e-01 1.66306289e-01 3.33693711e-01] [6.66306289e-01 3.33693711e-01 6.66306289e-01] [5.83693711e-01 5.83693711e-01 9.16306289e-01] [8.36937105e-02 9.16306289e-01 8.36937105e-02] [4.16306289e-01 9.16306289e-01 4.16306289e-01] [9.16306289e-01 8.36937105e-02 8.36937105e-02] [8.33693711e-01 3.33693711e-01 8.33693711e-01] [3.33693711e-01 6.66306289e-01 6.66306289e-01] [3.33693711e-01 1.66306289e-01 1.66306289e-01] [9.16306289e-01 5.83693711e-01 5.83693711e-01] [4.16306289e-01 4.16306289e-01 9.16306289e-01] [8.33693711e-01 8.33693711e-01 3.33693711e-01] [4.49167282e-01 4.49167282e-01 3.04763134e-01] [5.50832718e-01 5.08327185e-02 8.04763134e-01] [5.08327185e-02 9.49167282e-01 6.95236866e-01] [9.49167282e-01 5.50832718e-01 1.95236866e-01] [3.04763134e-01 4.49167282e-01 4.49167282e-01] [8.04763134e-01 5.50832718e-01 5.08327185e-02] [6.95236866e-01 5.08327185e-02 9.49167282e-01] [1.95236866e-01 9.49167282e-01 5.50832718e-01] [4.49167282e-01 3.04763134e-01 4.49167282e-01] [5.08327185e-02 8.04763134e-01 5.50832718e-01] [9.49167282e-01 6.95236866e-01 5.08327185e-02] [5.50832718e-01 1.95236866e-01 9.49167282e-01] [1.99167282e-01 6.99167282e-01 4.45236866e-01] [8.00832718e-01 8.00832718e-01 9.45236866e-01] [6.99167282e-01 3.00832718e-01 5.47631340e-02] [3.00832718e-01 1.99167282e-01 5.54763134e-01] [1.99167282e-01 5.54763134e-01 3.00832718e-01] [3.00832718e-01 5.47631340e-02 6.99167282e-01] [8.00832718e-01 9.45236866e-01 8.00832718e-01] [6.99167282e-01 4.45236866e-01 1.99167282e-01] [5.47631340e-02 6.99167282e-01 3.00832718e-01] [5.54763134e-01 3.00832718e-01 1.99167282e-01] [4.45236866e-01 1.99167282e-01 6.99167282e-01] [9.45236866e-01 8.00832718e-01 8.00832718e-01] [6.99167282e-01 1.99167282e-01 4.45236866e-01] [1.99167282e-01 3.00832718e-01 5.54763134e-01] [3.00832718e-01 6.99167282e-01 5.47631340e-02] [4.45236866e-01 6.99167282e-01 1.99167282e-01] [5.54763134e-01 1.99167282e-01 3.00832718e-01] [5.47631340e-02 3.00832718e-01 6.99167282e-01] [1.99167282e-01 4.45236866e-01 6.99167282e-01] [3.00832718e-01 5.54763134e-01 1.99167282e-01] [6.99167282e-01 5.47631340e-02 3.00832718e-01] [5.08327185e-02 5.50832718e-01 8.04763134e-01] [5.50832718e-01 9.49167282e-01 1.95236866e-01] [9.49167282e-01 5.08327185e-02 6.95236866e-01] [5.08327185e-02 6.95236866e-01 9.49167282e-01] [9.49167282e-01 1.95236866e-01 5.50832718e-01] [5.50832718e-01 8.04763134e-01 5.08327185e-02] [1.95236866e-01 5.50832718e-01 9.49167282e-01] [6.95236866e-01 9.49167282e-01 5.08327185e-02] [8.04763134e-01 5.08327185e-02 5.50832718e-01] [4.49167282e-01 9.49167282e-01 8.04763134e-01] [5.50832718e-01 5.50832718e-01 3.04763134e-01] [5.08327185e-02 4.49167282e-01 1.95236866e-01] [3.04763134e-01 9.49167282e-01 9.49167282e-01] [6.95236866e-01 5.50832718e-01 4.49167282e-01] [1.95236866e-01 4.49167282e-01 5.08327185e-02] [4.49167282e-01 8.04763134e-01 9.49167282e-01] [5.08327185e-02 3.04763134e-01 5.08327185e-02] [5.50832718e-01 6.95236866e-01 4.49167282e-01] [1.99167282e-01 1.99167282e-01 9.45236866e-01] [8.00832718e-01 3.00832718e-01 4.45236866e-01] [6.99167282e-01 8.00832718e-01 5.54763134e-01] [1.99167282e-01 5.47631340e-02 8.00832718e-01] [8.00832718e-01 4.45236866e-01 3.00832718e-01] [6.99167282e-01 9.45236866e-01 6.99167282e-01] [5.47631340e-02 1.99167282e-01 8.00832718e-01] [5.54763134e-01 8.00832718e-01 6.99167282e-01] [9.45236866e-01 3.00832718e-01 3.00832718e-01] [6.99167282e-01 6.99167282e-01 9.45236866e-01] [1.99167282e-01 8.00832718e-01 5.47631340e-02] [5.54763134e-01 6.99167282e-01 8.00832718e-01] [5.47631340e-02 8.00832718e-01 1.99167282e-01] [1.99167282e-01 9.45236866e-01 1.99167282e-01] [6.99167282e-01 5.54763134e-01 8.00832718e-01] [5.08327185e-02 5.08327185e-02 3.04763134e-01] [5.50832718e-01 4.49167282e-01 6.95236866e-01] [5.08327185e-02 1.95236866e-01 4.49167282e-01] [5.50832718e-01 3.04763134e-01 5.50832718e-01] [1.95236866e-01 5.08327185e-02 4.49167282e-01] [6.95236866e-01 4.49167282e-01 5.50832718e-01] [9.49167282e-01 4.49167282e-01 8.04763134e-01] [4.49167282e-01 5.50832718e-01 6.95236866e-01] [8.04763134e-01 4.49167282e-01 9.49167282e-01] [3.04763134e-01 5.50832718e-01 5.50832718e-01] [9.49167282e-01 3.04763134e-01 9.49167282e-01] [4.49167282e-01 6.95236866e-01 5.50832718e-01] [3.00832718e-01 8.00832718e-01 4.45236866e-01] [8.00832718e-01 1.99167282e-01 5.47631340e-02] [8.00832718e-01 5.47631340e-02 1.99167282e-01] [3.00832718e-01 9.45236866e-01 3.00832718e-01] [9.45236866e-01 1.99167282e-01 1.99167282e-01] [4.45236866e-01 8.00832718e-01 3.00832718e-01] [8.00832718e-01 6.99167282e-01 5.54763134e-01] [9.45236866e-01 6.99167282e-01 6.99167282e-01] [8.00832718e-01 5.54763134e-01 6.99167282e-01] [4.49167282e-01 5.08327185e-02 1.95236866e-01] [4.49167282e-01 1.95236866e-01 5.08327185e-02] [3.04763134e-01 5.08327185e-02 5.08327185e-02] [9.49167282e-01 9.49167282e-01 3.04763134e-01] [8.04763134e-01 9.49167282e-01 4.49167282e-01] [9.49167282e-01 8.04763134e-01 4.49167282e-01] [3.00832718e-01 3.00832718e-01 9.45236866e-01] [3.00832718e-01 4.45236866e-01 8.00832718e-01] [4.45236866e-01 3.00832718e-01 8.00832718e-01]] cellpar = Cell([[30.052038843356442, -4.133696709055764e-32, 7.029894741677816e-32], [2.442432264236312e-31, 30.052038843356442, 2.060929279991807e-17], [-6.951032140573418e-32, 2.0609292799917846e-17, 30.052038843356442]]) forces = [[-1.97557321e-30 -1.86288041e-48 -2.71641317e-30] [-1.23473326e-31 -1.28412259e-29 -6.05019297e-30] [-1.03717594e-29 -6.54408627e-30 -7.40839955e-31] [ 9.87786607e-31 1.35820658e-30 -5.43282634e-30] [ 5.92671964e-30 -3.95114643e-30 8.89007946e-30] [ 3.39566428e-63 -9.87786607e-31 -4.93893303e-30] [ 2.71641317e-30 2.22251987e-30 4.93893303e-30] [-3.95114643e-30 7.90229286e-30 -6.91450625e-30] [-3.21873439e-10 -3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 -3.21873439e-10 3.21873439e-10] [-3.21873439e-10 3.21873439e-10 3.21873439e-10] [-3.21873439e-10 -3.21873439e-10 3.21873439e-10] [ 3.21873439e-10 3.21873439e-10 3.21873439e-10] [-3.21873439e-10 3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 -3.21873439e-10 -3.21873439e-10] [-3.21873439e-10 -3.21873439e-10 3.21873439e-10] [-3.21873439e-10 3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 -3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 -3.21873439e-10 3.21873439e-10] [-3.21873439e-10 3.21873439e-10 3.21873439e-10] [-3.21873439e-10 -3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 -3.21873439e-10 3.21873439e-10] [-3.21873439e-10 -3.21873439e-10 3.21873439e-10] [ 3.21873439e-10 3.21873439e-10 3.21873439e-10] [-3.21873439e-10 3.21873439e-10 -3.21873439e-10] [-3.21873439e-10 -3.21873439e-10 3.21873439e-10] [-3.21873439e-10 3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 -3.21873439e-10 3.21873439e-10] [-3.21873439e-10 -3.21873439e-10 -3.21873439e-10] [-3.21873439e-10 3.21873439e-10 3.21873439e-10] [ 3.21873439e-10 3.21873439e-10 3.21873439e-10] [ 3.21873439e-10 -3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 -3.21873439e-10 -3.21873439e-10] [-3.21873439e-10 3.21873439e-10 3.21873439e-10] [-3.21873439e-10 -3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 3.21873439e-10 3.21873439e-10] [-6.88542314e-09 -6.88542314e-09 3.04737628e-08] [ 6.88542314e-09 6.88542314e-09 3.04737628e-08] [ 6.88542314e-09 -6.88542314e-09 -3.04737628e-08] [-6.88542314e-09 6.88542314e-09 -3.04737628e-08] [ 3.04737628e-08 -6.88542314e-09 -6.88542314e-09] [ 3.04737628e-08 6.88542314e-09 6.88542314e-09] [-3.04737628e-08 6.88542314e-09 -6.88542314e-09] [-3.04737628e-08 -6.88542314e-09 6.88542314e-09] [-6.88542314e-09 3.04737628e-08 -6.88542314e-09] [ 6.88542314e-09 3.04737628e-08 6.88542314e-09] [-6.88542314e-09 -3.04737628e-08 6.88542314e-09] [ 6.88542314e-09 -3.04737628e-08 -6.88542314e-09] [-6.88542314e-09 -6.88542314e-09 -3.04737628e-08] [ 6.88542314e-09 6.88542314e-09 -3.04737628e-08] [-6.88542314e-09 6.88542314e-09 3.04737628e-08] [ 6.88542314e-09 -6.88542314e-09 3.04737628e-08] [-6.88542314e-09 3.04737628e-08 6.88542314e-09] [ 6.88542314e-09 3.04737628e-08 -6.88542314e-09] [ 6.88542314e-09 -3.04737628e-08 6.88542314e-09] [-6.88542314e-09 -3.04737628e-08 -6.88542314e-09] [ 3.04737628e-08 -6.88542314e-09 6.88542314e-09] [ 3.04737628e-08 6.88542314e-09 -6.88542314e-09] [-3.04737628e-08 -6.88542314e-09 -6.88542314e-09] [-3.04737628e-08 6.88542314e-09 6.88542314e-09] [-6.88542314e-09 -6.88542314e-09 -3.04737628e-08] [-6.88542314e-09 6.88542314e-09 3.04737628e-08] [ 6.88542314e-09 -6.88542314e-09 3.04737628e-08] [-3.04737628e-08 -6.88542314e-09 -6.88542314e-09] [ 3.04737628e-08 -6.88542314e-09 6.88542314e-09] [ 3.04737628e-08 6.88542314e-09 -6.88542314e-09] [-6.88542314e-09 -3.04737628e-08 -6.88542314e-09] [ 6.88542314e-09 3.04737628e-08 -6.88542314e-09] [-6.88542314e-09 3.04737628e-08 6.88542314e-09] [ 6.88542314e-09 6.88542314e-09 3.04737628e-08] [ 6.88542314e-09 -6.88542314e-09 -3.04737628e-08] [-6.88542314e-09 6.88542314e-09 -3.04737628e-08] [ 6.88542314e-09 -3.04737628e-08 -6.88542314e-09] [-6.88542314e-09 -3.04737628e-08 6.88542314e-09] [ 6.88542314e-09 3.04737628e-08 6.88542314e-09] [-3.04737628e-08 6.88542314e-09 -6.88542314e-09] [-3.04737628e-08 -6.88542314e-09 6.88542314e-09] [ 3.04737628e-08 6.88542314e-09 6.88542314e-09] [-6.88542314e-09 -6.88542314e-09 3.04737628e-08] [ 6.88542314e-09 6.88542314e-09 3.04737628e-08] [ 6.88542314e-09 -6.88542314e-09 -3.04737628e-08] [ 3.04737628e-08 -6.88542314e-09 -6.88542314e-09] [-3.04737628e-08 6.88542314e-09 -6.88542314e-09] [-3.04737628e-08 -6.88542314e-09 6.88542314e-09] [-6.88542314e-09 3.04737628e-08 -6.88542314e-09] [ 6.88542314e-09 3.04737628e-08 6.88542314e-09] [ 6.88542314e-09 -3.04737628e-08 -6.88542314e-09] [-6.88542314e-09 -6.88542314e-09 -3.04737628e-08] [ 6.88542314e-09 6.88542314e-09 -3.04737628e-08] [-6.88542314e-09 6.88542314e-09 3.04737628e-08] [-6.88542314e-09 3.04737628e-08 6.88542314e-09] [ 6.88542314e-09 -3.04737628e-08 6.88542314e-09] [-6.88542314e-09 -3.04737628e-08 -6.88542314e-09] [ 3.04737628e-08 -6.88542314e-09 6.88542314e-09] [ 3.04737628e-08 6.88542314e-09 -6.88542314e-09] [-3.04737628e-08 6.88542314e-09 6.88542314e-09] [-6.88542314e-09 -6.88542314e-09 -3.04737628e-08] [-6.88542314e-09 6.88542314e-09 3.04737628e-08] [ 3.04737628e-08 -6.88542314e-09 6.88542314e-09] [ 3.04737628e-08 6.88542314e-09 -6.88542314e-09] [-6.88542314e-09 -3.04737628e-08 -6.88542314e-09] [-6.88542314e-09 3.04737628e-08 6.88542314e-09] [ 6.88542314e-09 6.88542314e-09 3.04737628e-08] [ 6.88542314e-09 -6.88542314e-09 -3.04737628e-08] [ 6.88542314e-09 -3.04737628e-08 -6.88542314e-09] [ 6.88542314e-09 3.04737628e-08 6.88542314e-09] [-3.04737628e-08 6.88542314e-09 -6.88542314e-09] [-3.04737628e-08 -6.88542314e-09 6.88542314e-09] [-6.88542314e-09 -6.88542314e-09 3.04737628e-08] [-6.88542314e-09 6.88542314e-09 -3.04737628e-08] [ 3.04737628e-08 -6.88542314e-09 -6.88542314e-09] [ 3.04737628e-08 6.88542314e-09 6.88542314e-09] [-6.88542314e-09 3.04737628e-08 -6.88542314e-09] [-6.88542314e-09 -3.04737628e-08 6.88542314e-09] [ 6.88542314e-09 6.88542314e-09 -3.04737628e-08] [ 6.88542314e-09 -6.88542314e-09 3.04737628e-08] [ 6.88542314e-09 3.04737628e-08 -6.88542314e-09] [ 6.88542314e-09 -3.04737628e-08 6.88542314e-09] [-3.04737628e-08 -6.88542314e-09 -6.88542314e-09] [-3.04737628e-08 6.88542314e-09 6.88542314e-09] [ 6.88542314e-09 -6.88542314e-09 3.04737628e-08] [-3.04737628e-08 -6.88542314e-09 -6.88542314e-09] [ 6.88542314e-09 3.04737628e-08 -6.88542314e-09] [-6.88542314e-09 6.88542314e-09 -3.04737628e-08] [-6.88542314e-09 -3.04737628e-08 6.88542314e-09] [ 3.04737628e-08 6.88542314e-09 6.88542314e-09] [-6.88542314e-09 -6.88542314e-09 3.04737628e-08] [ 3.04737628e-08 -6.88542314e-09 -6.88542314e-09] [-6.88542314e-09 3.04737628e-08 -6.88542314e-09] [ 6.88542314e-09 6.88542314e-09 -3.04737628e-08] [ 6.88542314e-09 -3.04737628e-08 6.88542314e-09] [-3.04737628e-08 6.88542314e-09 6.88542314e-09]] stress = [ 7.32507198e-12 7.32507198e-12 7.32507198e-12 4.79637037e-30 2.51485437e-59 -3.31790109e-60] energy per atom = -18.250693028516405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0